(2R,3R,6R)-3-(4-methoxyphenyl)-N-propyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase ID: 648348
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H29N3O2/c1-3-10-21-20(24)23-13-17(14-4-6-16(25-2)7-5-14)19-18(23)15-8-11-22(19)12-9-15/h4-7,15,17-19H,3,8-13H2,1-2H3,(H,21,24)/t17-,18+,19+/m0/s1
• InChIKey: XSWJBOFUGYNYGS-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-methoxyphenyl)-N-propyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC Traditional name: (2R,3R,6R)-3-(4-methoxyphenyl)-N-propyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-N-propylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2458105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7157194
• LogD (pH = 7.4): 1.0577142
• Log P: 1.9658319
• Molar Refractivity: 98.6168 cm^3
• Polarizability: 38.467766 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.29
• LOG S: -4.51
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4